3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide

C21H29N7O2 — CID 166409269

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCCN(c3cc(N4CCOCC4)ncn3)C2)N=N1
InChIInChI=1S/C21H29N7O2/c1-2-3-7-21(25-26-21)8-6-20(29)24-17-5-4-9-28(15-17)19-14-18(22-16-23-19)27-10-12-30-13-11-27/h1,14,16-17H,3-13,15H2,(H,24,29)
InChIKeyYSRMPVNZLBNZEH-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.75
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide (PubChem CID 166409269) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide
PubChem CID166409269
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCCN(c3cc(N4CCOCC4)ncn3)C2)N=N1
InChIInChI=1S/C21H29N7O2/c1-2-3-7-21(25-26-21)8-6-20(29)24-17-5-4-9-28(15-17)19-14-18(22-16-23-19)27-10-12-30-13-11-27/h1,14,16-17H,3-13,15H2,(H,24,29)
InChIKeyYSRMPVNZLBNZEH-UHFFFAOYSA-N
XLogP1.75
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 136589159
2-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]acetamide
CID 154849852
2-ethoxy-N-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]acetamide
CID 53185796
5-[[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]amino]pyrazine-2-carboxylic acid
CID 122048024
1-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]-3-thiophen-3-ylurea
CID 126777315
3-methyl-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]-1,2-thiazole-4-carboxamide
CID 126769937
(3S)-1-(6-morpholin-4-ylpyrimidin-4-yl)-N-phenylpiperidin-3-amine
CID 171084156
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrazin-2-yloxycyclohexyl)propanamide
CID 166418105
4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide
CID 166423291
(3R)-N-(1H-imidazol-2-ylmethyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-amine
CID 124559461
N-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]-2-(methylamino)acetamide;hydrochloride
CID 120704514
N-cyclopropyl-3-(2-morpholin-4-yl-4-pyridinyl)propanamide
CID 53186023

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide (CID 166409269) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide is C#CCCC1(CCC(=O)NC2CCCN(c3cc(N4CCOCC4)ncn3)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide?
The InChIKey is YSRMPVNZLBNZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-2-3-7-21(25-26-21)8-6-20(29)24-17-5-4-9-28(15-17)19-14-18(22-16-23-19)27-10-12-30-13-11-27/h1,14,16-17H,3-13,15H2,(H,24,29).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide has a molecular weight of 411.51 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 166409269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).